Detailed information for compound 1053022

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.54 | Formula: C21H21N3O3S2
  • H donors: 3 H acceptors: 2 LogP: 3.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccc(c(c1)Oc1ccccc1)NS(=O)(=O)C)NCc1ccccc1
  • InChi: 1S/C21H21N3O3S2/c1-29(25,26)24-19-13-12-17(14-20(19)27-18-10-6-3-7-11-18)23-21(28)22-15-16-8-4-2-5-9-16/h2-14,24H,15H2,1H3,(H2,22,23,28)
  • InChiKey: JFZIQJFBWPDTOJ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni fatty acid desaturase 0.0522 0.1397 0.5
Leishmania major delta-5 fatty acid desaturase 0.0521 0.1394 0.0951
Loa Loa (eye worm) fatty acid desaturase 0.0316 0.049 0.0569
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0317 0.0493 0.0003
Loa Loa (eye worm) cytochrome P450 family protein 0.0261 0.0246 0.0286
Brugia malayi Fatty acid desaturase family protein 0.0316 0.049 0.0292
Plasmodium falciparum stearoyl-CoA desaturase 0.2155 0.8603 0.5
Leishmania major delta-6 fatty acid desaturase 0.0317 0.0493 0.0003
Trypanosoma cruzi fatty acid desaturase, putative 0.2155 0.8606 0.8534
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0316 0.049 0.5
Echinococcus granulosus Fatty acid desaturase type 1 0.0316 0.049 0.5
Mycobacterium ulcerans hypothetical protein 0.0317 0.0493 1
Leishmania major fatty-acid desaturase, putative 0.2471 1 1
Brugia malayi Fatty acid desaturase family protein 0.0316 0.049 0.0292
Loa Loa (eye worm) fatty acid desaturase 0.0316 0.049 0.0569
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0316 0.049 0.5
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0317 0.0493 0.0003
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0316 0.049 0.5
Onchocerca volvulus 0.2471 0.9997 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0316 0.049 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.2155 0.8606 0.8534
Mycobacterium tuberculosis Probable conserved membrane protein 0.0317 0.0493 1
Trypanosoma cruzi fatty acid desaturase, putative 0.2471 1 1
Brugia malayi Delta5 fatty acid desaturase 0.0521 0.1394 0.1374
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0316 0.049 0.5
Loa Loa (eye worm) FAT-3 protein 0.0521 0.1394 0.1621
Brugia malayi acyl-CoA desaturase 0.2155 0.8603 1
Loa Loa (eye worm) hypothetical protein 0.0521 0.1394 0.1621
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.2155 0.8603 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.2471 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.2155 0.8603 1
Onchocerca volvulus 0.2471 0.9997 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 20 ug ml-1 Cytotoxicity against Cytomegalovirus infected HEL cells assessed as change in cell morphology ChEMBL. 19324473
CC50 (ADMET) = 20 ug ml-1 Cytotoxicity against Varicella Zoster Virus infected human HeLa cells assessed as change in cell morphology ChEMBL. 19324473
CC50 (ADMET) = 45.2 ug ml-1 Cytotoxicity against Cytomegalovirus infected HEL cells assessed as reduction in cell growth ChEMBL. 19324473
CC50 (ADMET) = 45.2 ug ml-1 Cytotoxicity against Varicella Zoster Virus infected human HeLa cells assessed as reduction in cell growth ChEMBL. 19324473
CC50 (ADMET) = 61.63 ug ml-1 Cytotoxicity against HIV-1 3B infected human MT4 cells ChEMBL. 19324473
CC50 (ADMET) = 61.63 ug ml-1 Cytotoxicity against HIV-2 ROD infected human MT4 cells ChEMBL. 19324473
MCC (functional) = 40 ug ml-1 Cytotoxicity against human HeLa cells assessed as change in cell morphology ChEMBL. 19324473
MCC (ADMET) = 40 ug ml-1 Cytotoxicity against HEL cells assessed as change in cell morphology ChEMBL. 19324473

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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